69136458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 8 13 16 17 33 17 6 7 18 19 8 20 21 10 22 23 9 11 12 24 25 26 13 27 14 28 15 15 29 30 17 31 32 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -2.0281 2.7949 6.0829 4.8059 -4.5781 -3.3678 -5.8804 -2.0634 -0.7896 -7.0886 0.4221 -0.8112 1.6125 0.3791 1.5909 3.9588 4.9602 -4.468 -4.618 -3.4929 -3.3126 -5.985 -5.8581 -7.0312 -7.1583 -8.0087 0.4585 -1.7296 0.3618 2.4912 4.4079 3.7266 6.7548 -1.6832 -0.2488 -0.2526 -1.968 -0.6666 0.2685 0.1011 -0.4705 0.3075 -0.8191 -0.3424 1.6848 0.3848 2.4119 1.7621 0.3089 -0.7784 -1.4417 -1.1842 1.0351 0.7448 0.8868 0.5945 -1.6002 -1.3018 -0.2497 -1.415 2.2321 3.4852 2.3687 1.0336 0.7668 -0.9417 -0.3175 -0.6136 0.8215 0.0376 0.1048 0.1368 0.3285 -0.1217 -0.1364 0.2588 -0.3707 0.0843 -0.3845 0.0708 -0.1639 -0.0048 0.27 0.8735 -0.862 -0.6361 1.1221 -0.4288 1.3072 1.0236 -0.7212 0.4231 -0.5445 0.2698 0.2366 -0.1932 -0.6918 0.9648 1.0112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041EF04A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.8375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.584 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 17988919007325850010 10753850 27 17748819688445505298 11796584 16 17312824896116538699 13533116 47 18343584053449645088 13551218 46 18342458088781241494 13685833 64 18334858324623439723 13690532 89 18410295808999897621 13862211 1 18411419505757393975 14115302 16 17531538662492139374 14251752 14 17749383733584022941 14251764 18 18272372005418042313 15885798 251 18409731755108226828 18006028 8 18412825785097278052 1813 80 17822300037586689014 19141452 34 18130784594221275823 21267235 1 18410580556989633726 21637258 2 17095516314174987523 22079108 93 14405177370199052766 22224240 67 17131825482807347734 23218964 4 18333449846550372309 23253445 4 17561077025635538848 23402539 116 18131346410951872069 23536379 177 16443062785558089709 3004659 81 18113905957438210158 335352 9 18410856581863745247 3472631 163 10159397861293165386 4072396 5 18059859458425805407 4340502 62 14549023177989517845 4463277 17 18409730668418210396 465052 167 18410299124530209319 4990 188 13117997790653641696 5104073 3 18128262379636117347 5207 217 10087634906032143165 5374978 207 18413385445707053008 59682541 35 18339634634048460008 59755656 215 17676481727596050611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.37 14.42 1.79 0.69 8.32 0.66 -0.01 -7.35 -3.05 -1.02 0 -0.17 -0.01 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.031 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 54 107 111 186 83 115 88 20 40 212 44 59 118 190 90 174 207 77 92 67 201 144 108 177 27 154 131 125 35 141 72 153 95 37 147 110 46 33 58 138 64 1 104 155 105 99 86 165 68 194 156 61 124 103 137 127 210 79 13 122 189 171 19 139 200 158 76 146 181 9 173 180 63 70 208 128 120 140 26 94 114 71 57 93 196 29 11 38 69 75 43 182 91 164 113 184 55 199 28 152 65 82 202 178 102 191 185 25 123 130 39 192 101 150 135 211 89 160 81 203 109 34 168 24 17 51 159 52 6 129 188 84 195 126 50 198 161 96 14 117 73 136 32 134 74 133 78 66 204 49 121 53 30 62 166 23 31 80 142 8 21 119 162 42 112 151 5 10 205 149 116 7 206 41 175 45 183 197 148 60 106 170 132 15 167 22 179 169 56 16 209 98 36 163 87 193 145 97 47 187 157 48 12 85 172 18 176 143 4 100 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.57 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.34 17 0.66 2 -0.36 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 33 0.5 4 -0.57 6 0.06 8 0.42 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 6 9 11 12 13 14 15 rings 17 0 0 0 0 0 0 0 1 2